CAS No.: 1472795-20-2 — 1,1'-(4,4'-(((5-Chloropyrimidine-2,4-diyl)bis(azanediyl))bis(3-methoxy-4,1-phenylene))bis(piperazine-4,1-diyl))diethanone (KRCA-0008)

1. Primary Information

English name:	1,1'-(4,4'-(((5-Chloropyrimidine-2,4-diyl)bis(azanediyl))bis(3-methoxy-4,1-phenylene))bis(piperazine-4,1-diyl))diethanone
CAS No.:	1472795-20-2
Molecular formula:	C₃₀H₃₇ClN₈O₄
Molecular weight:	609.1 g/mol
SMILES:	CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC(=NC=C3Cl)NC4=C(C=C(C=C4)N5CCN(CC5)C(=O)C)OC)OC
Structural class:
Other identifiers:	1,1'-(4,4'-(((5-chloropyrimidine-2,4-diyl)bis(azanediyl))bis(3-methoxy-4,1-phenylene))bis(piperazine-4,1-diyl))diethanone ALK inhibitor KRCA-0008 KRCA-0008

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	520	-20℃	in stock	-
Kehua Intelligence	10mg	98%	880	-20℃	in stock	-
Kehua Intelligence	50mg	98%	3104	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 80 84 0 0 0 0 0 0 0999 V2000 7.1718 -1.7311 -0.1866 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5061 -6.1091 -0.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 4.7708 0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -4.3350 0.8495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 5.1386 -0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -3.5768 -0.2869 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 3.3257 0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 -4.5162 -0.2793 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 3.5995 0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1493 -1.8099 -0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 2.8480 0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 0.5233 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7897 1.9775 0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -5.0005 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 -2.6265 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 4.6362 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 2.1420 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 -5.1857 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 -3.2835 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 4.4916 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 2.4941 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 -3.1402 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 3.2101 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1743 -5.0712 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2109 3.8406 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -3.9581 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 4.2384 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 -1.8849 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 2.0659 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 -3.5209 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 4.1227 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1881 -4.3225 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0181 2.8777 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -1.4475 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -2.2655 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 1.9499 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 2.9784 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 -0.5250 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 1.7277 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -4.2051 2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 5.0753 -2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 -0.4037 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5759 0.8846 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 -5.4962 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 -5.4836 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -2.2663 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 -1.7584 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 5.1159 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0025 5.2876 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 1.7340 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 1.3609 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 -4.7536 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -6.2524 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 -3.5559 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 -2.5719 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 4.0623 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 5.4752 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 2.8083 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 1.6081 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -4.9349 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 5.1341 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -1.2343 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 1.2586 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4553 -3.3852 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7983 -4.1254 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0926 -4.9300 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0611 1.9027 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5887 2.7796 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0390 3.2573 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 -0.4879 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 1.0681 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8098 -2.5496 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 3.7280 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 -4.4632 2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 -3.1880 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -4.8991 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 5.9408 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 5.1135 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 4.1648 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6413 1.0935 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 24 2 0 0 0 0 3 25 2 0 0 0 0 4 30 1 0 0 0 0 4 40 1 0 0 0 0 5 31 1 0 0 0 0 5 41 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 25 1 0 0 0 0 10 35 1 0 0 0 0 10 38 1 0 0 0 0 10 72 1 0 0 0 0 11 37 1 0 0 0 0 11 39 1 0 0 0 0 11 73 1 0 0 0 0 12 38 2 0 0 0 0 12 39 1 0 0 0 0 13 39 2 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 29 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 27 31 1 0 0 0 0 27 61 1 0 0 0 0 28 34 2 0 0 0 0 28 62 1 0 0 0 0 29 36 2 0 0 0 0 29 63 1 0 0 0 0 30 35 2 0 0 0 0 31 37 2 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 38 42 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 42 43 2 0 0 0 0 43 80 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

4.2 InChI

InChI=1S/C30H37ClN8O4/c1-20(40)36-9-13-38(14-10-36)22-5-7-25(27(17-22)42-3)33-29-24(31)19-32-30(35-29)34-26-8-6-23(18-28(26)43-4)39-15-11-37(12-16-39)21(2)41/h5-8,17-19H,9-16H2,1-4H3,(H2,32,33,34,35)

4.3 InChIKey

TXDIRJCYNAWBOS-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC(=NC=C3Cl)NC4=C(C=C(C=C4)N5CCN(CC5)C(=O)C)OC)OC

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)